3-(1-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 571957
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC(c1[nH]c(=O)[nH]n1)C)cnn2C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C18H20N8O/c1-11(15-23-18(27)25-24-15)20-16-13-10-19-26(2)17(13)22-14(21-16)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,20,21,22)(H2,23,24,25,27)
• InChIKey: SFGZVQMKTVOUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(1-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.383449
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1016688
• LogD (pH = 7.4): 3.0868387
• Log P: 3.1284199
• 摩尔折射率: 113.461 cm^3
• 极化性: 37.940243 Å^3
• 极化表面积: 109.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 6